N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide

C33H33N5O4 — CID 58358038

About N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide

N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide (PubChem CID 58358038) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
• PubChem CID: 58358038
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Cn2c(CN3CCCC3)c3c(=O)n(-c4ccc(OCc5ccccc5)cc4)[nH]c3cc2=O)c1
• InChI: InChI=1S/C33H33N5O4/c1-23(39)34-26-11-7-10-25(18-26)20-37-30(21-36-16-5-6-17-36)32-29(19-31(37)40)35-38(33(32)41)27-12-14-28(15-13-27)42-22-24-8-3-2-4-9-24/h2-4,7-15,18-19,35H,5-6,16-17,20-22H2,1H3,(H,34,39)
• InChIKey: SDRBNAKOJXNMDZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide (CID 58358038) is N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(Cn2c(CN3CCCC3)c3c(=O)n(-c4ccc(OCc5ccccc5)cc4)[nH]c3cc2=O)c1.

What is the InChIKey of N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The InChIKey is SDRBNAKOJXNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-23(39)34-26-11-7-10-25(18-26)20-37-30(21-36-16-5-6-17-36)32-29(19-31(37)40)35-38(33(32)41)27-12-14-28(15-13-27)42-22-24-8-3-2-4-9-24/h2-4,7-15,18-19,35H,5-6,16-17,20-22H2,1H3,(H,34,39).

What are the key properties of N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide has a molecular weight of 563.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3,6-dioxo-2-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 58358038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).